Crystallography Open Database

Information card for entry 4120071

4120070 << 4120071 >> 4120072

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Structure parameters

Formula	C60 H74.1 Cl0.1 Se1.86 Sn0.9
Calculated formula	C60 H74.038 Cl0.1 Se1.862 Sn0.9
Title of publication	Dispersion Forces and Counterintuitive Steric Effects in Main Group Molecules: Heavier Group 14 (Si-Pb) Dichalcogenolate Carbene Analogues with Sub-90° Interligand Bond Angles
Authors of publication	Brian D. Rekken; Thomas M. Brown; James C. Fettinger; Felicitas Lips; Heikki M. Tuononen; Rolfe H. Herber; Philip P. Power
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	10134 - 10148
a	21.3874 ± 0.0012 Å
b	74.376 ± 0.004 Å
c	14.0041 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	22276 ± 2 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0259
Residual factor for significantly intense reflections	0.0239
Weighted residual factors for significantly intense reflections	0.0501
Weighted residual factors for all reflections included in the refinement	0.0507
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

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